(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride

C13H17ClN4O2S — CID 119311042

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(-c2ncon2)cc1.Cl
InChIInChI=1S/C13H16N4O2S.ClH/c1-20-7-6-11(14)13(18)16-10-4-2-9(3-5-10)12-15-8-19-17-12;/h2-5,8,11H,6-7,14H2,1H3,(H,16,18);1H/t11-;/m0./s1
InChIKeySISNUYRGNAMGFB-MERQFXBCSA-N
MW328.83 g/mol
LogP2.18
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride (PubChem CID 119311042) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride
PubChem CID119311042
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(-c2ncon2)cc1.Cl
InChIInChI=1S/C13H16N4O2S.ClH/c1-20-7-6-11(14)13(18)16-10-4-2-9(3-5-10)12-15-8-19-17-12;/h2-5,8,11H,6-7,14H2,1H3,(H,16,18);1H/t11-;/m0./s1
InChIKeySISNUYRGNAMGFB-MERQFXBCSA-N
XLogP2.18
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide;hydrochloride
CID 119311507
(2S)-2-amino-4-methylsulfanyl-N-pyridin-4-ylbutanamide
CID 61148006
(2R)-2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methylsulfanylbutanamide
CID 104907564
(2S)-2-amino-4-methylsulfanyl-N-[4-(propanoylamino)phenyl]butanamide
CID 61179133
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-dimethylbenzamide
CID 104907166
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]-3-methylbutanamide;hydrochloride
CID 119278734
2-amino-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120790973
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61180699
(2S)-2-amino-N-(6-chloro-3-pyridinyl)-4-methylsulfanylbutanamide
CID 81425127
(2R)-2-amino-4-methylsulfanyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]butanamide
CID 104907204
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride (CID 119311042) is (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(-c2ncon2)cc1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride?
The InChIKey is SISNUYRGNAMGFB-MERQFXBCSA-N. The full InChI is InChI=1S/C13H16N4O2S.ClH/c1-20-7-6-11(14)13(18)16-10-4-2-9(3-5-10)12-15-8-19-17-12;/h2-5,8,11H,6-7,14H2,1H3,(H,16,18);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride has a molecular weight of 328.83 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119311042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).